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PUBCHEM-ZINC06475962

 MMsINC code: MMs03755758
Type: Neutral
Formula: C17H16Cl2N3OS+
SMILES:   Clc1ccc(Cl)cc1-c1[n+](CCOC)c(sc1)Nc1cccnc1
InChI:   InChI=1/C17H15Cl2N3OS/c1-23-8-7-22-16(14-9-12(18)4-5-15(14)19)11-24-17(22)21-13-3-2-6-20-10-13/h2-6,9-11H,7-8H2,1H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.556 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.307 g/mol  logS: -5.09445  SlogP: 5.0608  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119201  Sterimol/B1: 2.4394  Sterimol/B2: 3.60638  Sterimol/B3: 5.80456
  Sterimol/B4: 9.0437  Sterimol/L: 16.3794 
 
 Surface and Volume Properties
  Accessible surface: 599.031  Positive charged surface: 342.161  Negative charged surface: 256.869  Volume: 330.25
  Hydrophobic surface: 547.222  Hydrophilic surface: 51.809
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.